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{
"id": "mp-1206885",
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{
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"formula_full": "Mg4 Cr6 O16",
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"spacegroup": 186
},
{
"id": "mp-1338333",
"created_at": "2022-09-04T14:45:30.702387Z",
"structure_string": "Eu4 Cu4 O12\n1.0\n3.228509 7.417628 0.000000\n-3.228509 7.417628 0.000000\n0.000000 2.305698 5.867385\nEu Cu O\n4 4 12\ndirect\n0.976420 0.650174 0.205932 Eu\n0.023580 0.349826 0.794068 Eu\n0.349826 0.023580 0.294068 Eu\n0.650174 0.976420 0.705932 Eu\n0.497354 0.673666 0.995834 Cu\n0.502646 0.326334 0.004166 Cu\n0.673666 0.497354 0.495834 Cu\n0.326334 0.502646 0.504166 Cu\n0.665376 0.731228 0.506193 O\n0.707544 0.362492 0.990183 O\n0.334624 0.268772 0.493807 O\n0.012738 0.702718 0.532724 O\n0.987262 0.297282 0.467276 O\n0.297282 0.987262 0.967276 O\n0.292456 0.637508 0.009817 O\n0.637508 0.292456 0.509817 O\n0.702718 0.012738 0.032724 O\n0.362492 0.707544 0.490183 O\n0.268772 0.334624 0.993807 O\n0.731228 0.665376 0.006193 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Cu-Eu-O",
"density": 6.228186237801624,
"density_atomic": 0.07116859023077428,
"volume": 281.02284919719716,
"volume_molar": 8.461795773208872,
"formula_full": "Eu4 Cu4 O12",
"formula_reduced": "EuCuO3",
"formula_anonymous": "ABC3",
"energy": -156.39241419,
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"updated_at": "2021-11-28T01:37:00.205000Z",
"spacegroup": 15
},
{
"id": "mp-1224888",
"created_at": "2022-09-04T14:45:30.717004Z",
"structure_string": "Ga4 Bi3 N1\n1.0\n-2.961344 -2.961344 0.000000\n-3.099106 3.099106 -5.931547\n3.099106 -3.099106 -5.931547\nGa Bi N\n4 3 1\ndirect\n0.500000 0.364874 0.364874 Ga\n0.000000 0.285004 0.917325 Ga\n0.000000 0.917325 0.285004 Ga\n0.500000 0.924020 0.924020 Ga\n0.500000 0.983223 0.505786 Bi\n0.500000 0.505786 0.983223 Bi\n0.000000 0.516829 0.516829 Bi\n0.000000 0.002940 0.002940 N\n",
"nsites": 8,
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"elements": [
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"N"
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"density": 7.014683553670442,
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"formula_full": "Ga4 Bi3 N1",
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"spacegroup": 38
},
{
"id": "mp-1200507",
"created_at": "2022-09-04T14:45:30.735768Z",
"structure_string": "Hf8 Ni12 P12\n1.0\n3.604470 0.000000 0.000000\n0.000000 9.998948 0.000000\n0.000000 0.000000 12.298813\nHf Ni P\n8 12 12\ndirect\n0.250000 0.335947 0.994910 Hf\n0.250000 0.164053 0.494910 Hf\n0.750000 0.664053 0.005090 Hf\n0.750000 0.835947 0.505090 Hf\n0.250000 0.427015 0.709652 Hf\n0.250000 0.072985 0.209652 Hf\n0.750000 0.572985 0.290348 Hf\n0.750000 0.927015 0.790348 Hf\n0.250000 0.904749 0.984096 Ni\n0.250000 0.595251 0.484096 Ni\n0.750000 0.095251 0.015904 Ni\n0.750000 0.404749 0.515904 Ni\n0.250000 0.135811 0.716331 Ni\n0.250000 0.364189 0.216331 Ni\n0.750000 0.864189 0.283669 Ni\n0.750000 0.635811 0.783669 Ni\n0.250000 0.773974 0.166045 Ni\n0.250000 0.726026 0.666045 Ni\n0.750000 0.226026 0.833955 Ni\n0.750000 0.273974 0.333955 Ni\n0.250000 0.102853 0.897474 P\n0.250000 0.397147 0.397474 P\n0.750000 0.897147 0.102526 P\n0.750000 0.602853 0.602526 P\n0.250000 0.738953 0.856301 P\n0.250000 0.761047 0.356301 P\n0.750000 0.261047 0.143699 P\n0.750000 0.238953 0.643699 P\n0.250000 0.553855 0.126812 P\n0.250000 0.946145 0.626812 P\n0.750000 0.446145 0.873188 P\n0.750000 0.053855 0.373188 P\n",
"nsites": 32,
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"density": 9.3801904087816,
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"volume": 443.2603890420762,
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"formula_full": "Hf8 Ni12 P12",
"formula_reduced": "Hf2(NiP)3",
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"updated_at": "2021-11-28T01:36:57.712000Z",
"spacegroup": 62
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{
"id": "mp-28667",
"created_at": "2022-09-04T14:45:30.738098Z",
"structure_string": "Ta4 Ni8 Te8\n1.0\n3.576477 0.000000 0.000000\n0.000000 6.471337 0.000000\n0.000000 0.000000 18.023807\nTa Ni Te\n4 8 8\ndirect\n0.250000 0.905780 0.724845 Ta\n0.750000 0.094220 0.275155 Ta\n0.250000 0.405780 0.775155 Ta\n0.750000 0.594220 0.224845 Ta\n0.250000 0.288713 0.185560 Ni\n0.750000 0.711287 0.814440 Ni\n0.750000 0.211287 0.685560 Ni\n0.250000 0.788713 0.314440 Ni\n0.250000 0.897871 0.186805 Ni\n0.750000 0.102129 0.813195 Ni\n0.250000 0.397871 0.313195 Ni\n0.750000 0.602129 0.686805 Ni\n0.250000 0.594341 0.097826 Te\n0.750000 0.405659 0.902174 Te\n0.750000 0.905659 0.597826 Te\n0.250000 0.094341 0.402174 Te\n0.750000 0.591597 0.388354 Te\n0.250000 0.408403 0.611646 Te\n0.750000 0.091597 0.111646 Te\n0.250000 0.908403 0.888354 Te\n",
"nsites": 20,
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],
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"density": 8.813693483073898,
"density_atomic": 0.04794397235319391,
"volume": 417.15358612056366,
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"formula_full": "Ta4 Ni8 Te8",
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"spacegroup": 62
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{
"id": "mp-1226090",
"created_at": "2022-09-04T14:45:30.896256Z",
"structure_string": "Co5 Te6\n1.0\n5.687741 -3.374262 0.000000\n5.687741 3.374262 0.000000\n3.685955 0.000000 5.490881\nCo Te\n5 6\ndirect\n0.837788 0.837788 0.837788 Co\n0.500000 0.500000 0.500000 Co\n0.162212 0.162212 0.162212 Co\n0.667181 0.667181 0.667181 Co\n0.332819 0.332819 0.332819 Co\n0.082845 0.422583 0.751477 Te\n0.751477 0.082845 0.422583 Te\n0.422583 0.751477 0.082845 Te\n0.917155 0.577417 0.248523 Te\n0.577417 0.248523 0.917155 Te\n0.248523 0.917155 0.577417 Te\n",
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{
"id": "mp-1175426",
"created_at": "2022-09-04T14:45:30.736120Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.884591 0.000000 0.000000\n1.482484 6.269724 0.000000\n1.892094 0.135645 7.603158\nLi Mn Co O\n9 2 5 16\ndirect\n0.939915 0.875413 0.368693 Li\n0.687094 0.367255 0.876951 Li\n0.433148 0.874666 0.368486 Li\n0.812128 0.633210 0.123989 Li\n0.566852 0.125334 0.631514 Li\n0.312906 0.632745 0.123049 Li\n0.187872 0.366790 0.876011 Li\n0.060085 0.124587 0.631307 Li\n0.000000 0.000000 0.000000 Li\n0.880828 0.752661 0.755471 Mn\n0.119172 0.247339 0.244529 Mn\n0.623099 0.247280 0.245613 Co\n0.376901 0.752720 0.754387 Co\n0.500000 0.000000 0.000000 Co\n0.248277 0.501040 0.498246 Co\n0.751723 0.498960 0.501754 Co\n0.147251 0.798058 0.566356 O\n0.906818 0.305370 0.088095 O\n0.668316 0.791600 0.582886 O\n0.017879 0.548365 0.317930 O\n0.774409 0.044789 0.814899 O\n0.519784 0.542188 0.321423 O\n0.387777 0.299750 0.062956 O\n0.304677 0.036611 0.823008 O\n0.695323 0.963389 0.176992 O\n0.480216 0.457812 0.678577 O\n0.225591 0.955211 0.185101 O\n0.612223 0.700250 0.937044 O\n0.331684 0.208400 0.417114 O\n0.093182 0.694630 0.911905 O\n0.982121 0.451635 0.682070 O\n0.852749 0.201942 0.433644 O\n",
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],
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"density": 4.27985990077558,
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"volume": 280.51670047049186,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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{
"id": "mp-849383",
"created_at": "2022-09-04T14:45:30.741921Z",
"structure_string": "Mn12 O7 F17\n1.0\n4.802681 0.000000 0.000000\n0.396417 5.791199 0.000000\n0.144096 0.118762 15.896461\nMn O F\n12 7 17\ndirect\n0.996410 0.846609 0.414043 Mn\n0.981185 0.173074 0.251680 Mn\n0.995901 0.829599 0.076395 Mn\n0.000550 0.845196 0.748413 Mn\n0.986565 0.171823 0.572162 Mn\n0.971915 0.143243 0.910151 Mn\n0.484001 0.665678 0.593506 Mn\n0.516177 0.685144 0.926966 Mn\n0.482121 0.644352 0.260630 Mn\n0.478380 0.348445 0.079447 Mn\n0.515735 0.349317 0.413050 Mn\n0.488865 0.340466 0.754358 Mn\n0.787133 0.887876 0.972264 O\n0.778765 0.113250 0.462078 O\n0.775420 0.108192 0.800175 O\n0.707183 0.395354 0.308310 O\n0.288424 0.630329 0.027452 O\n0.268427 0.609442 0.364663 O\n0.267810 0.610345 0.702840 O\n0.772216 0.887545 0.304236 F\n0.785223 0.884375 0.640320 F\n0.763115 0.103771 0.135269 F\n0.719913 0.612291 0.151325 F\n0.750590 0.619511 0.483504 F\n0.728199 0.383969 0.646994 F\n0.734429 0.612473 0.816135 F\n0.748252 0.391046 0.979414 F\n0.252043 0.383904 0.189919 F\n0.299837 0.379900 0.522647 F\n0.275237 0.375436 0.865740 F\n0.225657 0.875262 0.192740 F\n0.229930 0.883411 0.521848 F\n0.238233 0.098344 0.356621 F\n0.224874 0.119938 0.019321 F\n0.240371 0.879300 0.850921 F\n0.240910 0.111788 0.684459 F\n",
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"formula_full": "Mn12 O7 F17",
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{
"id": "mp-1192314",
"created_at": "2022-09-04T14:45:30.755078Z",
"structure_string": "Hf8 Bi16\n1.0\n4.051427 0.000000 0.000000\n0.000000 10.297842 0.000000\n0.000000 0.000000 15.788482\nHf Bi\n8 16\ndirect\n0.000000 0.840732 0.495754 Hf\n0.000000 0.159268 0.504246 Hf\n0.500000 0.659268 0.995754 Hf\n0.500000 0.340732 0.004246 Hf\n0.500000 0.521826 0.252953 Hf\n0.500000 0.478174 0.747047 Hf\n0.000000 0.978174 0.752953 Hf\n0.000000 0.021826 0.247047 Hf\n0.500000 0.624451 0.443603 Bi\n0.500000 0.375549 0.556397 Bi\n0.000000 0.875549 0.943603 Bi\n0.000000 0.124451 0.056397 Bi\n0.500000 0.844856 0.149344 Bi\n0.500000 0.155144 0.850656 Bi\n0.000000 0.655144 0.649344 Bi\n0.000000 0.344856 0.350656 Bi\n0.000000 0.735613 0.300212 Bi\n0.000000 0.264387 0.699788 Bi\n0.500000 0.764387 0.800212 Bi\n0.500000 0.235613 0.199788 Bi\n0.000000 0.512803 0.107551 Bi\n0.000000 0.487197 0.892449 Bi\n0.500000 0.987197 0.607551 Bi\n0.500000 0.012803 0.392449 Bi\n",
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{
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{
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"structure_string": "Eu6 Sn2\n1.0\n3.728230 -6.457484 0.000000\n3.728230 6.457484 0.000000\n0.000000 0.000000 5.899308\nEu Sn\n6 2\ndirect\n0.174973 0.349946 0.250000 Eu\n0.650054 0.825027 0.250000 Eu\n0.174973 0.825027 0.250000 Eu\n0.825027 0.650054 0.750000 Eu\n0.349946 0.174973 0.750000 Eu\n0.825027 0.174973 0.750000 Eu\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n",
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}